Grand-canonical quantized liquid density-functional theory in a Car-Parrinello implementation
Walther CFJ, Patchkovskii S, Heine T (2013)
Publication Type: Journal article
Publication year: 2013
Journal
Book Volume: 139
Article Number: 034110
Journal Issue: 3
DOI: 10.1063/1.4813122
Abstract
Quantized Liquid Density-Functional Theory (QLDFT) [S. Patchkovskii and T. Heine, Phys. Rev. E 80, 031603 (2009)], a method developed to assess the adsorption of gas molecules in porous nanomaterials, is reformulated within the grand canonical ensemble. With the grand potential it is possible to compare directly external and internal thermodynamic quantities. In our new implementation, the grand potential is minimized utilizing the Car-Parrinello approach and gives, in particular for low temperature simulations, a significant computational advantage over the original canonical approaches. The method is validated against original QLDFT, and applied to model potentials and graphite slit pores. © 2013 AIP Publishing LLC.
Involved external institutions
Jacobs University Bremen gGmbH
Germany (DE)
Steacie Institute for Molecular Sciences (SIMS)
Canada (CA)
Germany (DE)
Steacie Institute for Molecular Sciences (SIMS)
Canada (CA)
How to cite
APA:
Walther, C.F.J., Patchkovskii, S., & Heine, T. (2013). Grand-canonical quantized liquid density-functional theory in a Car-Parrinello implementation. Journal of Chemical Physics, 139(3). https://doi.org/10.1063/1.4813122
MLA:
Walther, Christian F. J., Serguei Patchkovskii, and Thomas Heine. "Grand-canonical quantized liquid density-functional theory in a Car-Parrinello implementation." Journal of Chemical Physics 139.3 (2013).
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